ChemSpider 2D Image | Stypoldione | C27H38O4

Stypoldione

  • Molecular FormulaC27H38O4
  • Average mass426.588 Da
  • Monoisotopic mass426.277008 Da
  • ChemSpider ID2299072

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dion [German] [ACD/IUPAC Name]
(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexamethyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodecahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dione [ACD/IUPAC Name]
(2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)-7'-Hydroxy-2',4b',7,8',8',10a'-hexaméthyl-3',4',4a',4b',5',6',7',8',8a',9',10',10a'-dodécahydro-2'H,3H-spiro[1-benzofuran-2,1'-phenanthrene]-4,5-dione [French] [ACD/IUPAC Name]
16,24-Cyclo-13,17-secochola-16,20(22)-diene-23,24-dione, 14,17-epoxy-3-hydroxy-4,4,8-trimethyl-, (3β,5α,13α)-
Spiro[benzofuran-2(3H),1'(2'H)-phenanthrene]-4,5-dione, 3',4',4'a,4'b,5',6',7',8',8'a,9',10',10'a-dodecahydro-7'-hydroxy-2',4'b,7,8',8',10'a-hexamethyl-, (2S,2'S,4a'R,4b'S,7'S,8a'R,10a'R)- [ACD/Index Name]
Stypoldione
(-)-stypoldione
(2S,2'S,4'AR,4'BS,7'S,8'AR,10'AR)-7'-HYDROXY-2',4'B,7,8',8',10'A-HEXAMETHYL-2',3',4',4'A,5',6',7',8'A,9',10'-DECAHYDRO-3H-SPIRO[1-BENZOFURAN-2,1'-PHENANTHRENE]-4,5-DIONE
(2S,2'S,4'AR,4'BS,7'S,8'AR,10'AR)-7'-HYDROXY-2',4'B,7,8',8',10'A-HEXAMETHYL-3',4,4',4'A,4'B,5,5',6',7',8',8'A,9',10',10'A-TETRADECAHYDRO-2'H,3H-SPIRO[1-BENZOFURAN-2,1'-PHENANTHRENE]-4,5-DIONE
71103-05-4 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 339672 [DBID]
NSC339672 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 526.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.2±6.0 kJ/mol
Flash Point: 169.2±23.6 °C
Index of Refraction: 1.569
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13890.71
ACD/KOC (pH 5.5): 32132.93
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13890.71
ACD/KOC (pH 7.4): 32132.93
Polar Surface Area: 64 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 364.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-013  (Modified Grain method)
    Subcooled liquid VP: 5.12E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9734
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2371 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.359E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3799
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7382  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0726
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8586
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.83E-009 Pa (5.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  439 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9136 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112488 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1222
      Log Koc:  3.087 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.764 (BCF = 581)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.516E+008  hours   (3.548E+007 days)
    Half-Life from Model Lake :  9.29E+009  hours   (3.871E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00147         0.153        1000       
   Water     5.67            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  8.64            3.89e+004    0          
     Persistence Time: 4.89e+003 hr

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